CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16804_s0_p0 (5911)

Formula C₁₆H₁₇N

MW 223.32

InChIKey YRYCIFUZSUMAAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.4449

PSA 12.03

MR 75.0777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.55548

PM7_Total_Energy_ev -2380.44568

PM7_Electronic_Energy_ev -16504.13844

PM7_Dipole_Debye 1.62433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev 0.196

PM7_COSMO_Area_square_ang 264.24

PM7_COSMO_Volue_cubic_ang 290.42

PM7_Electron_Affinity_ev -0.196

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 2.1006893129770994

OPENEYE_Name (1~{S})-1-benzyl-1,2,3,4-tetrahydroisoquinoline

SMILES c1ccc(cc1)CC2c3ccccc3CCN2

Canonical_SMILES c1ccc(cc1)C[C@@H]1NCCc2c1cccc2

InChI 1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2

InChI_3D 1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/t16-/m0/s1

AuxInfo 1/0/N:1,4,5,2,3,8,9,6,7,13,14,16,12,10,11,15,17/E:(2,3)(6,7)/rA:34cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s13;s11;s12s15;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s17;/rC:5.6873,5.1467,0;;0,1.0089,0;6.0282,4.2065,0;4.7037,5.3272,0;.8707,-.4993,0;.8707,1.5185,0;5.3789,3.4392,0;4.0544,4.5598,0;1.7371,0,0;1.7414,1.0089,0;4.3887,3.6119,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.7428,2.8485,0;3.4848,1.0014,0;6.0102,5.5284,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5204,4.1184,0;4.5353,5.798,0;.8712,-.9993,0;.8707,2.0185,0;5.5494,2.9691,0;3.5626,4.6501,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;4.1245,2.5255,0;3.3611,3.1714,0;3.9191,1.2491,0;

Duplicates ChEBI16804_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p0.sdf

Formula	C₁₆H₁₇N
MW	223.32
InChIKey	YRYCIFUZSUMAAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.4449
PSA	12.03
MR	75.0777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.55548
PM7_Total_Energy_ev	-2380.44568
PM7_Electronic_Energy_ev	-16504.13844
PM7_Dipole_Debye	1.62433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	0.196
PM7_COSMO_Area_square_ang	264.24
PM7_COSMO_Volue_cubic_ang	290.42
PM7_Electron_Affinity_ev	-0.196
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	2.1006893129770994
OPENEYE_Name	(1~{S})-1-benzyl-1,2,3,4-tetrahydroisoquinoline
SMILES	c1ccc(cc1)CC2c3ccccc3CCN2
Canonical_SMILES	c1ccc(cc1)C[C@@H]1NCCc2c1cccc2
InChI	1/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
InChI_3D	1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/t16-/m0/s1
AuxInfo	1/0/N:1,4,5,2,3,8,9,6,7,13,14,16,12,10,11,15,17/E:(2,3)(6,7)/rA:34cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s13;s11;s12s15;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s17;/rC:5.6873,5.1467,0;;0,1.0089,0;6.0282,4.2065,0;4.7037,5.3272,0;.8707,-.4993,0;.8707,1.5185,0;5.3789,3.4392,0;4.0544,4.5598,0;1.7371,0,0;1.7414,1.0089,0;4.3887,3.6119,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;3.7428,2.8485,0;3.4848,1.0014,0;6.0102,5.5284,0;-.4326,-.2506,0;-.4338,1.2576,0;6.5204,4.1184,0;4.5353,5.798,0;.8712,-.9993,0;.8707,2.0185,0;5.5494,2.9691,0;3.5626,4.6501,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;4.1245,2.5255,0;3.3611,3.1714,0;3.9191,1.2491,0;
Duplicates	ChEBI16804_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16804_s0_p0.sdf